N-[4-(5-ethoxy-4-formyl-3-oxo-1H-pyrazol-2-yl)phenyl]tridecanamide

C25H37N3O4 — CID 21049966

IUPACN-[4-(5-ethoxy-4-formyl-3-oxo-1H-pyrazol-2-yl)phenyl]tridecanamide
SMILESCCCCCCCCCCCCC(=O)Nc1ccc(-n2[nH]c(OCC)c(C=O)c2=O)cc1
InChIInChI=1S/C25H37N3O4/c1-3-5-6-7-8-9-10-11-12-13-14-23(30)26-20-15-17-21(18-16-20)28-25(31)22(19-29)24(27-28)32-4-2/h15-19,27H,3-14H2,1-2H3,(H,26,30)
InChIKeyIGUVLJFQXFEVBX-UHFFFAOYSA-N
MW443.59 g/mol
LogP5.63
Rot. Bonds16

About N-[4-(5-ethoxy-4-formyl-3-oxo-1H-pyrazol-2-yl)phenyl]tridecanamide

N-[4-(5-ethoxy-4-formyl-3-oxo-1H-pyrazol-2-yl)phenyl]tridecanamide (PubChem CID 21049966) has the molecular formula C25H37N3O4 and a molecular weight of 443.59 g/mol. Its IUPAC name is N-[4-(5-ethoxy-4-formyl-3-oxo-1H-pyrazol-2-yl)phenyl]tridecanamide.

Molecular Properties

Compound NameN-[4-(5-ethoxy-4-formyl-3-oxo-1H-pyrazol-2-yl)phenyl]tridecanamide
PubChem CID21049966
Molecular FormulaC25H37N3O4
Molecular Weight443.59 g/mol
Exact Mass443.28
IUPAC NameN-[4-(5-ethoxy-4-formyl-3-oxo-1H-pyrazol-2-yl)phenyl]tridecanamide
SMILESCCCCCCCCCCCCC(=O)Nc1ccc(-n2[nH]c(OCC)c(C=O)c2=O)cc1
InChIInChI=1S/C25H37N3O4/c1-3-5-6-7-8-9-10-11-12-13-14-23(30)26-20-15-17-21(18-16-20)28-25(31)22(19-29)24(27-28)32-4-2/h15-19,27H,3-14H2,1-2H3,(H,26,30)
InChIKeyIGUVLJFQXFEVBX-UHFFFAOYSA-N
XLogP5.63
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.59
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-(icosanoylamino)phenyl]icosanamide
CID 101291044
N,N'-bis(4-ethoxyphenyl)nonanediamide
CID 4507995
N-[4-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]hexadecanamide
CID 14453636
N-[4-[4-(heptanoylamino)phenoxy]phenyl]heptanamide
CID 3351099
N-(4-heptylphenyl)heptanamide
CID 101077737
N-[4-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]hexanamide
CID 15156957
N-[4-(5-fluoro-2,4-dioxopyrimidin-1-yl)phenyl]tetradecanamide
CID 175478497
N-[4-(5-fluoro-2,4-dioxopyrimidin-1-yl)phenyl]hexadecanamide
CID 175478487
N-(4-acetamidophenyl)hexanamide
CID 4953736
N-(4-chlorophenyl)tridecanamide
CID 4195215
ethyl 4-(icosanoylamino)benzoate
CID 4522300
ethyl 4-(hexadecanoylamino)benzoate
CID 15925750

Frequently Asked Questions

What is the IUPAC name of N-[4-(5-ethoxy-4-formyl-3-oxo-1H-pyrazol-2-yl)phenyl]tridecanamide?
The IUPAC name of N-[4-(5-ethoxy-4-formyl-3-oxo-1H-pyrazol-2-yl)phenyl]tridecanamide (CID 21049966) is N-[4-(5-ethoxy-4-formyl-3-oxo-1H-pyrazol-2-yl)phenyl]tridecanamide.
What is the SMILES notation for N-[4-(5-ethoxy-4-formyl-3-oxo-1H-pyrazol-2-yl)phenyl]tridecanamide?
The canonical SMILES for N-[4-(5-ethoxy-4-formyl-3-oxo-1H-pyrazol-2-yl)phenyl]tridecanamide is CCCCCCCCCCCCC(=O)Nc1ccc(-n2[nH]c(OCC)c(C=O)c2=O)cc1.
What is the InChIKey of N-[4-(5-ethoxy-4-formyl-3-oxo-1H-pyrazol-2-yl)phenyl]tridecanamide?
The InChIKey is IGUVLJFQXFEVBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O4/c1-3-5-6-7-8-9-10-11-12-13-14-23(30)26-20-15-17-21(18-16-20)28-25(31)22(19-29)24(27-28)32-4-2/h15-19,27H,3-14H2,1-2H3,(H,26,30).
What are the key properties of N-[4-(5-ethoxy-4-formyl-3-oxo-1H-pyrazol-2-yl)phenyl]tridecanamide?
N-[4-(5-ethoxy-4-formyl-3-oxo-1H-pyrazol-2-yl)phenyl]tridecanamide has a molecular weight of 443.59 g/mol, XLogP of 5.63, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-ethoxy-4-formyl-3-oxo-1H-pyrazol-2-yl)phenyl]tridecanamide is sourced from PubChem (CID 21049966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).